1-(3-{[methyl(oxan-4-yl)amino]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol

• ChemBase ID: 766229
• Molecular Formular: C20H32N2O4
• Molecular Mass: 364.47908
• Monoisotopic Mass: 364.23620751
• SMILES: N(Cc1cc(OCC(CN2CCOCC2)O)ccc1)(C1CCOCC1)C
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CN(C1CCOCC1)C
• InChI: InChI=1S/C20H32N2O4/c1-21(18-5-9-24-10-6-18)14-17-3-2-4-20(13-17)26-16-19(23)15-22-7-11-25-12-8-22/h2-4,13,18-19,23H,5-12,14-16H2,1H3
• InChIKey: VFSQTLAAQUJIDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[methyl(oxan-4-yl)amino]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol
• IUPAC Traditional name: 1-(3-{[methyl(oxan-4-yl)amino]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol
• Synonyms: 1-(3-{[methyl(tetrahydro-2H-pyran-4-yl)amino]methyl}phenoxy)-3-(4-morpholinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07881
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.6126156
• LogD (pH = 7.4): -1.1591
• Log P: 0.8879665
• Molar Refractivity: 102.5955 cm^3
• Polarizability: 40.383106 Å^3
• Polar Surface Area: 54.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.79
• LOG S: -0.35
• Polar Surface Area: 54.4 Å^2
• Rotatable Bonds: 8